| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4869026
Max Phase: Preclinical
Molecular Formula: C36H41F3N4O5
Molecular Weight: 666.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C(C(=O)NC(C)(C)C)N(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C36H41F3N4O5/c1-21(2)32(34(47)41-36(3,4)5)43(19-22-17-26(37)31(39)27(38)18-22)30(45)14-9-7-6-8-11-23-12-10-13-24-25(23)20-42(35(24)48)28-15-16-29(44)40-33(28)46/h10,12-13,17-18,21,28,32H,6-7,9,14-16,19-20H2,1-5H3,(H,41,47)(H,40,44,46)
Standard InChI Key: UNJPBMRJJKNSLP-UHFFFAOYSA-N
Associated Targets(Human)
RS4-11 1012 Activities
Protein cereblon/E3 ubiquitin-protein ligase Mdm2 233 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cereblon/Tumour suppressor p53/oncoprotein Mdm2 52 Activities
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Cereblon/GSPT1 159 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 666.74 | Molecular Weight (Monoisotopic): 666.3029 | AlogP: 4.74 | #Rotatable Bonds: 10 |
| Polar Surface Area: 115.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.61 | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.16 | Np Likeness Score: -0.61 |
References
| 1. Wang B, Liu J, Tandon I, Wu S, Teng P, Liao J, Tang W.. (2021) Development of MDM2 degraders based on ligands derived from Ugi reactions: Lessons and discoveries., 219 [PMID:33862513] [10.1016/j.ejmech.2021.113425] |
Source
Source(1):